[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[5-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]furan-2-yl]methanone

C26H25N3O5S — CID 1200810

IUPAC[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[5-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]furan-2-yl]methanone
SMILESCc1cccc2oc(SCc3ccc(C(=O)N4CCN(Cc5ccc6c(c5)OCO6)CC4)o3)nc12
InChIInChI=1S/C26H25N3O5S/c1-17-3-2-4-21-24(17)27-26(34-21)35-15-19-6-8-22(33-19)25(30)29-11-9-28(10-12-29)14-18-5-7-20-23(13-18)32-16-31-20/h2-8,13H,9-12,14-16H2,1H3
InChIKeyYANQMRKFZPRDRM-UHFFFAOYSA-N
MW491.57 g/mol
LogP4.71
Rot. Bonds6

About [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[5-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]furan-2-yl]methanone

[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[5-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]furan-2-yl]methanone (PubChem CID 1200810) has the molecular formula C26H25N3O5S and a molecular weight of 491.57 g/mol. Its IUPAC name is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[5-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]furan-2-yl]methanone.

Molecular Properties

Compound Name[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[5-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]furan-2-yl]methanone
PubChem CID1200810
Molecular FormulaC26H25N3O5S
Molecular Weight491.57 g/mol
Exact Mass491.15
IUPAC Name[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[5-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]furan-2-yl]methanone
SMILESCc1cccc2oc(SCc3ccc(C(=O)N4CCN(Cc5ccc6c(c5)OCO6)CC4)o3)nc12
InChIInChI=1S/C26H25N3O5S/c1-17-3-2-4-21-24(17)27-26(34-21)35-15-19-6-8-22(33-19)25(30)29-11-9-28(10-12-29)14-18-5-7-20-23(13-18)32-16-31-20/h2-8,13H,9-12,14-16H2,1H3
InChIKeyYANQMRKFZPRDRM-UHFFFAOYSA-N
XLogP4.71
TPSA81.18 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.57
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[5-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]furan-2-yl]methanone with MolForge

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Launch Full Analysis

Related Compounds

(4-benzhydrylpiperazin-1-yl)-[5-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]furan-2-yl]methanone
CID 1200787
1-[4-[3-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]benzoyl]piperazin-1-yl]ethanone
CID 5243267
[4-(2-chlorophenyl)piperazin-1-yl]-[3-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]phenyl]methanone
CID 5211155
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3-thiazole-4-carboxamide
CID 4990452
3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-8-methylchromen-2-one
CID 100794258
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[4-(methylsulfanylmethyl)phenyl]methanone
CID 17401616
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(5-methyl-1,3,4-oxadiazol-2-yl)methanone
CID 110392840
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[5-[[(R)-(4-fluorophenyl)sulfinyl]methyl]furan-2-yl]methanone
CID 92687517
[4-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]phenyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 3694638
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2,6-dimethylphenyl)-2-oxoacetamide
CID 44902576
N-(2-methoxyethyl)-5-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]furan-2-carboxamide
CID 42771845
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[4-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]phenyl]methanone
CID 42660493

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[5-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]furan-2-yl]methanone?
The IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[5-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]furan-2-yl]methanone (CID 1200810) is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[5-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]furan-2-yl]methanone.
What is the SMILES notation for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[5-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]furan-2-yl]methanone?
The canonical SMILES for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[5-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]furan-2-yl]methanone is Cc1cccc2oc(SCc3ccc(C(=O)N4CCN(Cc5ccc6c(c5)OCO6)CC4)o3)nc12.
What is the InChIKey of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[5-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]furan-2-yl]methanone?
The InChIKey is YANQMRKFZPRDRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O5S/c1-17-3-2-4-21-24(17)27-26(34-21)35-15-19-6-8-22(33-19)25(30)29-11-9-28(10-12-29)14-18-5-7-20-23(13-18)32-16-31-20/h2-8,13H,9-12,14-16H2,1H3.
What are the key properties of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[5-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]furan-2-yl]methanone?
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[5-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]furan-2-yl]methanone has a molecular weight of 491.57 g/mol, XLogP of 4.71, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[5-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]furan-2-yl]methanone is sourced from PubChem (CID 1200810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).